benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate

C21H25N3O3 — CID 118673222

IUPACbenzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
SMILESCOc1nccc2c1[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2
InChIInChI=1S/C21H25N3O3/c1-13-18(15-8-9-15)23-16-10-11-22-20(26-2)17(16)19(13)24-21(25)27-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,18-19,23H,8-9,12H2,1-2H3,(H,24,25)/t13-,18+,19+/m0/s1
InChIKeyDUQDTJOITHNZIT-MJXNMMHHSA-N
MW367.45 g/mol
LogP3.90
Rot. Bonds5

About benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate

benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate (PubChem CID 118673222) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
PubChem CID118673222
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namebenzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
SMILESCOc1nccc2c1[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2
InChIInChI=1S/C21H25N3O3/c1-13-18(15-8-9-15)23-16-10-11-22-20(26-2)17(16)19(13)24-21(25)27-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,18-19,23H,8-9,12H2,1-2H3,(H,24,25)/t13-,18+,19+/m0/s1
InChIKeyDUQDTJOITHNZIT-MJXNMMHHSA-N
XLogP3.90
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S,3R,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]carbamate
CID 142798871
methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427845
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate (CID 118673222) is benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate is COc1nccc2c1[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2.
What is the InChIKey of benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate?
The InChIKey is DUQDTJOITHNZIT-MJXNMMHHSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-18(15-8-9-15)23-16-10-11-22-20(26-2)17(16)19(13)24-21(25)27-12-14-6-4-3-5-7-14/h3-7,10-11,13,15,18-19,23H,8-9,12H2,1-2H3,(H,24,25)/t13-,18+,19+/m0/s1.
What are the key properties of benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate?
benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate is sourced from PubChem (CID 118673222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).